Green Chemistry and sustainable development I recently pointed out in an interview for a webinar titled The Future We Create, (sponsored by the Dow Chemical Co.) I believe we must clearly differentiate the concepts of Green Chemistry and Sustainable chemistry or we take the risk of confusing purpose and procedure; instead, having them both clearly defined we can use their definitions as a working frame in order to solve the ongoing environmental problems our society is facing.

While I consider them both a lifestyle in science, one of the utmost relevance, Green Chemistry is oriented towards the way we perform chemistry in order to achieve a sustainable chemical industry. Chemicals are part of the human revolution, understood as that in which the human race has transformed his own environment and surroundings to an amazing -and yet alarming- extent; so chemicals and their chemistry, are not going anywhere. Perhaps we haven’t performed this revolution in the best possible way; and by that I mean a way in which we could keep on transforming our world and our surrounding environment practically forever without actually damaging but blending with them, incorporating the natural cycle of renewable resources in our own transformations. Sustainability is the way by which a process can endure over a long period of time and it requires a balance between the intake of resources and the outcome of products and byproducts, which ideally should blend back into the environment, or even yet more ideally, help in the coupled equilibrium of the generation of the resources needed in the intake of the same processes that generate them in the first place. It is a matter of balance, but more importantly about cycles; cycles that couple with one another in an economically, socially and chemically productive way. Only with this approach will our current society endure for the generations to come and will gradually encompass a larger number of individuals, minimizing the population whose survival is in danger.

Sustainable chemistry is the philosophical approach, the ethical code if you please, with which the ongoing transformations can still be performed while the damage to the environment, namely our ecosystems, is brought to a minimum in order to maintain our industry and the benefits therefrom for generations to come and spread to a larger scale. But this is not only a mater of environmentalist nature, it is also an economical matter; Sustainable developement has to bring forward those who were already left behind; societies that now in the 21st century are still struggling with famine and disease and furthermore now face an even worse scenario when it comes to water. Also in urban areas sustainability can be the answer to job creations. Companies must increase their profits year after year, no doubt about it, but doing so in a sustainable and socially responsible way can ensure larger growths over larger periods of time while sacrificing the immediate profit for the long-term benefit.

Computational chemistry plays a key role in the paradigm shift towards a sustainable chemical industry. The QSAR approach allows us to analyze the physicochemical properties of a very large number of compounds in less time of what ordinary chemistry would take. Computational chemistry gives the researcher a deeper insight of the electronic effects of any given chemical process through the mathematical modeling and computing of various properties. Computational chemistry based QSAR, alongside with combinatorial chemistry and high throughput screening methods are able to do the work of a thousand chemists in less than a year, saving resources, time and also making a larger exploration of the chemical space relevant to the process under study.

Nature has been sustainable on its own with no better example than photosynthesis. Photosynthetic organisms use CO2 as intake and transform H2O during that process into O2 which is expelled as a byproduct which is then inhaled by animal organisms which use it in their metabolism to produce CO2 as a waste product. The fragile equilibrium goes on and on provided other equilibria are kept in balance (physical conditions such as pressure and temperature).

Of course, as Kermit the Frog has previously stated:


But it should be! Right now it ain’t because we haven’t done enough efforts to perform a paradigm shift. in schools, in our jobs; our everyday lives. it will be very expensive yet the cost of negligence will be even higher and paid by the generations to come.

Many things have been written about sustainability; we should all read at least some of them…

Please share your thoughts and practical ideas for a sustainable future within the framework of your own green chemistry paradigm in the comments section.

2011, International Year of Chemistry

About joaquinbarroso

Computational and theoretical chemist in his early forties, in love with life, science, baseball, and literature. Science literacy makes us responsible citizens, it is therefore a scientific duty to talk, write, and engage with the general public; as Feynman said, if you find science boring, your learning from the wrong teacher. "Make like a molecule and react!"

Posted on September 6, 2011, in Chemistry, Green Chemistry, IYC 2011, Sustainability and tagged , , , , . Bookmark the permalink. 4 Comments.

  1. Dear sir ,
    i have a problem with the calculation of excited state optimization.For trial i have done this with benzene molecule and worked out well. But for my molecule “6-anilinopurine”, it is ending with error notification such as “transformation cannot fit into max disk” and some error via 1104.exe. Kindly help me to solve this.Thank you sir.

  2. Hola Dr Joaquin,

    Estoy tratando de optimizar complejos unidos por puentes de hidrógeno, entre el 4F-PhOH…Base. Las bases son Acetona, Imidazol, ciclohexeno, N-oxidotrimetilamina. el método y conjunto base utilizado es:

    # maxdisk=400gb
    #P Opt freq=(NoRaman) MP2(full)/aug-cc-pvdz scf(xqc,vshift=150,tight) output=wfx GFInput IOP(6/7=3) IOP(8/6=30) density=current test


    0 1



    Sin embargo he tenido problemas al calcular las frecuencias para el complejo formado entre el 4F-PhOH y el N-oxidotrimetilamina. El fichero de salida marca un error en las frecuencias el cual es:

    LinEq1: Iter= 16 NonCon= 1 RMS=6.34D-11 Max=1.37D-09
    LinEq1: Iter= 17 NonCon= 1 RMS=2.60D-11 Max=1.27D-09
    LinEq1: Iter= 18 NonCon= 0 RMS=9.35D-12 Max=2.54D-10
    Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations.
    End of Minotr Frequency-dependent properties file 721 does not exist.
    End of Minotr Frequency-dependent properties file 722 does not exist.
    Symmetrizing basis deriv contribution to polar:
    IMax=3 JMax=2 DiffMx= 0.00D+00
    G2DrvN: will do 28 centers at a time, making 1 passes doing MaxLOS=2.
    Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
    FoFDir/FoFCou used for L=0 through L=2.
    End of G2Drv Frequency-dependent properties file 721 does not exist.
    End of G2Drv Frequency-dependent properties file 722 does not exist.

    He leido que al parecer es un problema de dependencia lineal.

    Quisiera saber su comentario y ver si me podria ayudar?

    Yazmin Carrasco
    Jacinto Sandoval
    FC Quimicas-Posgrado

    • Hola Yazmin,

      Puebla evoca tanta comida tan rica! Espero poder ir de nuevo prontamente a degustarla!
      Efectivamente tienes un problema de dependencia lineal, pero es muy fácil de solucionar! simplemente cambia de conjunto de base. Veo que utilizas aug-cc-pvdz intenta cambiar por la versión triple zeta de esta misma base (aug-cc-pvtz).

      Espero que te sea de utilidad. Saludos hasta Puebla y que tengas un buen día.

      PS Si conoces a Jose Luis Gárate dile que lo mando saludar 😀

  3. Gracias Dr.,
    Cuando guste lo esperamos aquí en puebla, y si conozco al Dr. Gárate, le haré llegar sus saludos.

    Que tenga un buen día, saludos desde puebla.

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